GENERAL INFO

Title: 000143055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -671.518317293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8736 0.7614 0.0490 2.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7920 -52.5540 -59.6347 -0.6243 0.0391 -0.3408

JOB |

Energies

Energy Value Units
SCF Done: -671.518305079 Eh
Zero-point correction 0.171372 Eh
Thermal correction to Energy 0.180152 Eh
Thermal correction to Enthalpy 0.181096 Eh
Thermal correction to Gibbs Free Energy 0.138271 Eh
Sum of electronic and zero-point Energies -671.346933 Eh
Sum of electronic and thermal Energies -671.338153 Eh
Sum of electronic and thermal Enthalpies -671.337209 Eh
Sum of electronic and thermal Free Energies -671.380034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8608 -0.7899 0.0710 2.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9490 -52.6720 -59.5938 -0.6272 0.0108 0.6789

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